(7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone

C74H107IN12O13 — CID 168737458

About (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone

(7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone (PubChem CID 168737458) has the molecular formula C74H107IN12O13 and a molecular weight of 1499.64 g/mol. Its IUPAC name is (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone.

Molecular Properties

• Compound Name: (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone
• PubChem CID: 168737458
• Molecular Formula: C74H107IN12O13
• Molecular Weight: 1499.64 g/mol
• Exact Mass: 1498.71
• IUPAC Name: (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](COc2ccccc2)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)CC1=O
• InChI: InChI=1S/C74H107IN12O13/c1-16-49(7)65-61(88)42-80(10)44-64(91)87-35-32-57(87)71(97)84(14)59(40-50-30-28-48(6)29-31-50)70(96)81(11)43-62(89)76-54(39-51-24-23-25-52(75)38-51)66(92)77-56(45-100-53-26-19-17-20-27-53)69(95)85(15)74(8,9)73(99)78-55(36-46(2)3)68(94)83(13)60(72(98)86-33-21-18-22-34-86)41-63(90)82(12)58(37-47(4)5)67(93)79-65/h17,19-20,23-31,38,46-47,49,54-60,65H,16,18,21-22,32-37,39-45H2,1-15H3,(H,76,89)(H,77,92)(H,78,99)(H,79,93)/t49-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
• InChIKey: PNPOXECVUYCOPC-BRWYQHDQSA-N
• XLogP: 4.24
• TPSA: 288.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone?

The IUPAC name of (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone (CID 168737458) is (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone.

What is the SMILES notation for (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone?

The canonical SMILES for (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](COc2ccccc2)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)CC1=O.

What is the InChIKey of (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone?

The InChIKey is PNPOXECVUYCOPC-BRWYQHDQSA-N. The full InChI is InChI=1S/C74H107IN12O13/c1-16-49(7)65-61(88)42-80(10)44-64(91)87-35-32-57(87)71(97)84(14)59(40-50-30-28-48(6)29-31-50)70(96)81(11)43-62(89)76-54(39-51-24-23-25-52(75)38-51)66(92)77-56(45-100-53-26-19-17-20-27-53)69(95)85(15)74(8,9)73(99)78-55(36-46(2)3)68(94)83(13)60(72(98)86-33-21-18-22-34-86)41-63(90)82(12)58(37-47(4)5)67(93)79-65/h17,19-20,23-31,38,46-47,49,54-60,65H,16,18,21-22,32-37,39-45H2,1-15H3,(H,76,89)(H,77,92)(H,78,99)(H,79,93)/t49-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1.

What are the key properties of (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone?

(7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone has a molecular weight of 1499.64 g/mol, XLogP of 4.24, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,14S,17S,23S,26S,32S,35S)-7-[(2S)-butan-2-yl]-26-[(3-iodophenyl)methyl]-4,11,15,20,20,21,30,33-octamethyl-32-[(4-methylphenyl)methyl]-10,17-bis(2-methylpropyl)-23-(phenoxymethyl)-14-(piperidine-1-carbonyl)-1,4,8,11,15,18,21,24,27,30,33-undecazabicyclo[33.2.0]heptatriacontane-2,6,9,12,16,19,22,25,28,31,34-undecone is sourced from PubChem (CID 168737458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).